3-(1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

C26H20F3NO3S — CID 59132613

IUPAC3-(1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CC(c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1nccs1
InChIInChI=1S/C26H20F3NO3S/c27-26(28,29)21-8-4-18(5-9-21)20-3-1-2-17(14-20)16-33-22-10-6-19(7-11-22)23(15-24(31)32)25-30-12-13-34-25/h1-14,23H,15-16H2,(H,31,32)
InChIKeyQOFHEDPRZNXGRF-UHFFFAOYSA-N
MW483.51 g/mol
LogP7.01
Rot. Bonds8

About 3-(1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

3-(1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 59132613) has the molecular formula C26H20F3NO3S and a molecular weight of 483.51 g/mol. Its IUPAC name is 3-(1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID59132613
Molecular FormulaC26H20F3NO3S
Molecular Weight483.51 g/mol
Exact Mass483.11
IUPAC Name3-(1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CC(c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1nccs1
InChIInChI=1S/C26H20F3NO3S/c27-26(28,29)21-8-4-18(5-9-21)20-3-1-2-17(14-20)16-33-22-10-6-19(7-11-22)23(15-24(31)32)25-30-12-13-34-25/h1-14,23H,15-16H2,(H,31,32)
InChIKeyQOFHEDPRZNXGRF-UHFFFAOYSA-N
XLogP7.01
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.51
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-(1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (CID 59132613) is 3-(1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-(1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-(1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is O=C(O)CC(c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1)c1nccs1.
What is the InChIKey of 3-(1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is QOFHEDPRZNXGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO3S/c27-26(28,29)21-8-4-18(5-9-21)20-3-1-2-17(14-20)16-33-22-10-6-19(7-11-22)23(15-24(31)32)25-30-12-13-34-25/h1-14,23H,15-16H2,(H,31,32).
What are the key properties of 3-(1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
3-(1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 483.51 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 59132613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).